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Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology

Ágoston, Péter ; Körber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2021)
Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology.
In: Journal of Applied Physics, 2010, 108 (5)
doi: 10.26083/tuprints-00019925
Article, Secondary publication, Publisher's Version

Abstract

The intrinsic n-type doping limits of tin oxide SnO₂ and indium oxide In₂O₃ are predicted on the basis of formation energies calculated by the density-functional theory using the hybrid-functional methodology. The results show that SnO₂ allows for a higher n-type doping level than In₂O₃. While n-type doping is intrinsically limited by compensating acceptor defects in In₂O₃, the experimentally measured lower conductivities in SnO₂-related materials are not a result of intrinsic limits. Our results suggest that by using appropriate dopants in SnO₂ higher conductivities similar to In₂O₃ should be attainable.

Item Type: Article
Erschienen: 2021
Creators: Ágoston, Péter ; Körber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten
Type of entry: Secondary publication
Title: Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology
Language: English
Date: 2021
Year of primary publication: 2010
Publisher: AIP Publishing
Journal or Publication Title: Journal of Applied Physics
Volume of the journal: 108
Issue Number: 5
Collation: 6 Seiten
DOI: 10.26083/tuprints-00019925
URL / URN: https://tuprints.ulb.tu-darmstadt.de/19925
Corresponding Links:
Origin: Secondary publication service
Abstract:

The intrinsic n-type doping limits of tin oxide SnO₂ and indium oxide In₂O₃ are predicted on the basis of formation energies calculated by the density-functional theory using the hybrid-functional methodology. The results show that SnO₂ allows for a higher n-type doping level than In₂O₃. While n-type doping is intrinsically limited by compensating acceptor defects in In₂O₃, the experimentally measured lower conductivities in SnO₂-related materials are not a result of intrinsic limits. Our results suggest that by using appropriate dopants in SnO₂ higher conductivities similar to In₂O₃ should be attainable.

Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-199252
Classification DDC: 500 Science and mathematics > 530 Physics
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
DFG-Collaborative Research Centres (incl. Transregio)
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C3: Microscopic investigations into defect agglomeration and its effect on the mobility of domain walls
Date Deposited: 17 Nov 2021 13:17
Last Modified: 18 Nov 2021 06:06
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